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老师们，我想请教一下linux系统下gaussian 16 A.03 计算含有C、N、O、H、Cl的原子，关键词是：#p opt freq 6-31g(d) scrf=(iefpcm,solvent=water,read) nosymm m062x ，在gjf文件末尾加了surface=sas，（现在知道scrf不用写iefpcm和solvent=water）
报错如下：
(Enter /home/vones/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=111111111111111111111111111111111
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
25148 words used for storage of precomputed grid.
Two-electron integral symmetry not used.
MDV= 104857600 using IRadAn= 1.
Solving linear equations simultaneously, MaxMat= 72.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
There are 252 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
252 vectors produced by pass 0 Test12= 7.58D-14 1.00D-09 XBig12= 1.45D+02 4.04D+00.
AX will form 36 AO Fock derivatives at one time.
Out-of-memory error in routine FMMEnt-BalFmn (IEnd= 87153510 MxCore= 87140258)
Use %mem=120MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in /home/vones/g16/l1002.exe at Sat Mar 15 05:54:11 2025.
Job cpu time: 0 days 3 hours 52 minutes 6.1 seconds.
Elapsed time: 0 days 3 hours 53 minutes 8.1 seconds.
File lengths (MBytes): RWF= 4393 Int= 0 D2E= 0 Chk= 41 Scr= 1
我在Default.Route里定义
-M- 240GB
-P- 48
我的电脑内存有512GB，当时同时有两个gaussian程序在运行。
1.gjf
(4.92 KB, 下载次数 Times of downloads: 4)
1.zip
(1.28 MB, 下载次数 Times of downloads: 4)
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发表于 Post on 2025-3-15 11:03:17
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